NP-MRD: Showing NP-Card for [(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate (NP0298285)

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Record Information

Version

2.0

Created at

2022-09-10 09:24:58 UTC

Updated at

2022-09-10 09:24:59 UTC

NP-MRD ID

NP0298285

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate

Description

Renieramycin R belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton. Based on a literature review very few articles have been published on renieramycin R.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211252D          

 44 48  0  0  1  0            999 V2000
    7.2464   -5.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1810   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5832   -2.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8251   -0.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102211252D          

 44 48  0  0  1  0            999 V2000
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    1.7860   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668    0.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1958   -2.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112   -3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639   -2.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3587   -2.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8671   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -3.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -1.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620   -1.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    0.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8746    0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178   -1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167   -1.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8945   -0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  3  0  0  0  0
 30 33  1  0  0  0  0
 13 33  1  6  0  0  0
  9 33  1  0  0  0  0
 29 34  1  1  0  0  0
 14 34  1  1  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0298285

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@H]2[C@H](C#N)N3[C@@H](CC4=C([C@@H]3COC(=O)C(\C)=C/C)C(=O)C(OC)=C(C)C4=O)[C@H](N2C)C2=C1C(=O)C(C)=C(OC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H35N3O9/c1-9-13(2)32(40)44-12-19-20-16(25(36)14(3)29(41-6)27(20)38)10-17-23-21-22(26(37)15(4)30(42-7)28(21)39)31(43-8)24(34(23)5)18(11-33)35(17)19/h9,17-19,23-24,31H,10,12H2,1-8H3/b13-9-/t17-,18-,19-,23-,24+,31-/m0/s1

> <INCHI_KEY>
BOKXUQWFDNEZJR-CLVVFYOESA-N

> <FORMULA>
C32H35N3O9

> <MOLECULAR_WEIGHT>
605.644

> <EXACT_MASS>
605.237329719

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
60.676082059739784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.409627399333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0072955291925205

> <JCHEM_POLAR_SURFACE_AREA>
152.54

> <JCHEM_REFRACTIVITY>
160.80999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      13.527 -10.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.605  -8.906   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.193  -7.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.271  -6.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.701  -7.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.623  -8.137   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.289  -5.554   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.797  -5.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.385  -3.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.463  -2.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.051  -1.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.560  -0.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.481  -1.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.140  -1.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.656  -1.473   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.899  -2.814   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.359  -2.828   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.602  -4.169   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.577  -1.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.037  -1.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.334  -0.161   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.551   1.165   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.011   1.151   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.874  -0.147   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.631   1.194   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.312  -4.298   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.099  -5.247   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.314  -6.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.653  -5.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.136  -4.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.085  -5.855   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.034  -7.068   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       8.894  -3.301   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       7.396  -3.119   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.523  -4.168   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.129  -0.004   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.717   1.480   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.621  -0.388   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.699   0.711   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.033  -1.872   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.525  -2.257   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.603  -1.157   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.955  -2.971   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.367  -4.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   33                                                  
CONECT   14   13   15   34                                                  
CONECT   15   14   16   24                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   15   25                                                  
CONECT   25   24                                                            
CONECT   26   16   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   13    9                                                  
CONECT   34   29   14   35                                                  
CONECT   35   34                                                            
CONECT   36   11   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   10   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₅N₃O₉

Average Mass

605.6440 Da

Monoisotopic Mass

605.23733 Da

IUPAC Name

[(1R,2S,10R,12R,13R,14S)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2Z)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H]2[C@H](C#N)N3[C@@H](CC4=C([C@@H]3COC(=O)C(\C)=C/C)C(=O)C(OC)=C(C)C4=O)[C@H](N2C)C2=C1C(=O)C(C)=C(OC)C2=O

InChI Identifier

InChI=1S/C32H35N3O9/c1-9-13(2)32(40)44-12-19-20-16(25(36)14(3)29(41-6)27(20)38)10-17-23-21-22(26(37)15(4)30(42-7)28(21)39)31(43-8)24(34(23)5)18(11-33)35(17)19/h9,17-19,23-24,31H,10,12H2,1-8H3/b13-9-/t17-,18-,19-,23-,24+,31-/m0/s1

InChI Key

BOKXUQWFDNEZJR-CLVVFYOESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoquinoline quinones. These are isoquinoline derivative with a structure containing a 5,8-dihydroisoquinoline-5,8-dione skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Isoquinoline quinones

Direct Parent

Isoquinoline quinones

Alternative Parents

Substituents

Isoquinoline quinone
Isoquinolone
N-methylpiperazine
N-alkylpiperazine
Fatty acid ester
Fatty acyl
Piperazine
1,4-diazinane
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Amino acid or derivatives
Ketone
Tertiary aliphatic amine
Tertiary amine
Alpha-aminonitrile
Carboxylic acid derivative
Dialkyl ether
Ether
Azacycle
Monocarboxylic acid or derivatives
Carbonitrile
Nitrile
Organic oxide
Organic nitrogen compound
Cyanide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Amine
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.41	ChemAxon
pKa (Strongest Basic)	2.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	152.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.81 m³·mol⁻¹	ChemAxon
Polarizability	60.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043863

Chemspider ID

9356078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11180989

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate (NP0298285)

MOL for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D MOL for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D SDF for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

PDB for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D PDB for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

SMILES for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

INCHI for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

Structure for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)

3D Structure for NP0298285 ([(1r,2s,10r,12r,13r,14s)-12-cyano-7,14,18-trimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0²,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl (2z)-2-methylbut-2-enoate)